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Annual reports in computational chemistry

Quantum Chemistry on Graphics Processing Units

Andreas W. Götz, Thorsten Wölfle, Ross C. Walker

Published Jan 1, 2010• 38 citations
Publisher
DOI
10.1016/s1574-1400(10)06002-0

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We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28× to 650× are achieved as compared to a mature third-party quantum chemistry program (GAMESS) running on a traditional CPU. The computational organization used to construct the Coulomb and exchange operators is discussed. We also present results using three GPUs in parallel, combining coarse and fine-grained parallelism.